You are viewing an old version of this page. View the current version.

Compare with Current View Page History

« Previous Version 4 Next »

Ideas

  • try special metric in reciprocal space
  • change number of steps in rmm-diis: https://wiki.fysik.dtu.dk/gpaw/devel/projects/rmmdiis.html (jussi also suggested this)
  • aj thought having a way of changing calculator/mixer parameters mid-SCF loop would be very valuable, and would require only very high-level coding.
  • aj/thomas thought that slow-cg-at-start followed by fast-rmm-diis-later might help
  • thomas thought looking at the problematic convergence behavior might help guide us (e.g. "oscillations" or "blowup")
  • dacapo/gpaw-pw "binary search"
  • aj thought having a way of changing calculator/mixer parameters mid-SCF loop would be very valuable, and would require only very high-level coding.
  • eliminate eigensolver as a culprit by calling it many times per SCF step (courtesy of Ask)
  • implement blocked-davidson method as described in "Solving large nonlinear generalized eigenvalue problems from Density Functional Theory calculations in parallel", Claus Bendtsen, Ole H. Nielsen, Lars B. Hansen, in Applied Numerical Mathematics 37 (2001) 189-199. (courtesy of Ole/Jussi)
  • No labels